GENERAL INFO

Title: 000033293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -669.431451235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1272 4.6131 -0.1176 8.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5450 -86.6885 -91.5315 -19.0649 1.1369 0.1304

JOB |

Energies

Energy Value Units
SCF Done: -669.431471656 Eh
Zero-point correction 0.223017 Eh
Thermal correction to Energy 0.237270 Eh
Thermal correction to Enthalpy 0.238214 Eh
Thermal correction to Gibbs Free Energy 0.182927 Eh
Sum of electronic and zero-point Energies -669.208455 Eh
Sum of electronic and thermal Energies -669.194202 Eh
Sum of electronic and thermal Enthalpies -669.193257 Eh
Sum of electronic and thermal Free Energies -669.248544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9964 4.8108 0.0193 8.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7120 -87.9211 -91.5227 -19.4048 0.0754 -0.0022

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